Information card for entry 7208507

Structure parameters

• Formula: C12 H12 N4 O2
• Calculated formula: C12 H12 N4 O2
• SMILES: n1c(CNc2cc(N(=O)=O)ccc2N)cccc1
• Title of publication: Reduced Schiff-base assisted novel dihydrogenphosphate‒water polymer
• Authors of publication: Dalapati, Sasanka; Alam, Md. Akhtarul; Jana, Sankar; Guchhait, Nikhil
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 6029
• a: 15.007 ± 0.013 Å
• b: 10.891 ± 0.009 Å
• c: 16.137 ± 0.014 Å
• α: 90°
• β: 114.279 ± 0.01°
• γ: 90°
• Cell volume: 2404 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No